Isomeric Structures of Furoxan-Fused [2,2]paracyclophane-A DFT Study

Date

2012-01-01

Author

Türker, Burhan Lemi
Gümüş, Selçuk

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The present study theoretically deals with furoxan-fused [2,2]paracyclophane systems and some structures possibly involved in their isomerization processes. These intermediate structures are certain di- and tetra-nitroso derivatives and systems having dioxadiazatidine ring(s). Computationally, B3LYP/6-31G(d,p) level of density functional theory has been employed. Certain properties of the systems, such as geometries, energies, and aromaticity of the benzenoid rings, are harvested and discussed.

Subject Keywords

[2,2]paracyclophane, Benzofuroxan, DFT calculations, Furoxan, NICS

URI

https://hdl.handle.net/11511/57779

Journal

POLYCYCLIC AROMATIC COMPOUNDS

DOI

https://doi.org/10.1080/10406638.2012.667498

Collections

Department of Chemistry, Article

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Citation Formats

B. L. Türker and S. Gümüş, “Isomeric Structures of Furoxan-Fused [2,2]paracyclophane-A DFT Study,” POLYCYCLIC AROMATIC COMPOUNDS, pp. 487–502, 2012, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57779.